5525375
  -OEChem-06181300392D

 49 51  0     0  0  0  0  0  0999 V2000
    8.0377    0.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957    3.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440    3.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9543    1.7730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917    1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809    1.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2297    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2314    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917    1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    2.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7643    2.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    4.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -1.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.7503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.2495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.7818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928    1.7194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    1.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906    0.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777    2.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    1.8572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2665    2.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008    2.8617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    0.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1208    0.1616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6738    0.8421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    4.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978    4.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    3.8279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 35  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5525375

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAjBngY+yPPJlACoAzX3XACCgCAxAiAI2aE4ZNgIJPLAsZGEMAhk1gDI6cc3gMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (4Z)-4-(dimethylaminomethylene)-1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxo-pyrrole-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z)-4-(dimethylaminomethylidene)-1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxo-3-pyrrolecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl (4Z)-4-(dimethylaminomethylidene)-1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (4Z)-4-(dimethylaminomethylidene)-1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxidanylidene-pyrrole-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-4-(dimethylaminomethylene)-1-[2-(1H-indol-3-yl)ethyl]-5-keto-2-methyl-2-pyrroline-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O3/c1-13-18(20(25)26-4)16(12-22(2)3)19(24)23(13)10-9-14-11-21-17-8-6-5-7-15(14)17/h5-8,11-12,21H,9-10H2,1-4H3/b16-12-

> <PUBCHEM_IUPAC_INCHIKEY>
UVKATTBKFKRABE-VBKFSLOCSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
353.173942

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
353.41492

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CN(C)C)C(=O)N1CCC2=CNC3=CC=CC=C32)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(/C(=C/N(C)C)/C(=O)N1CCC2=CNC3=CC=CC=C32)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.173942

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  19  8
15  21  8
19  22  8
21  23  8
22  23  8
5  15  8
5  16  8
9  14  8
9  16  8

$$$$